2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid

C14H17NO2 — CID 107112265

IUPAC2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC1CC=CCC1
InChIInChI=1S/C14H17NO2/c1-10-6-5-9-12(14(16)17)13(10)15-11-7-3-2-4-8-11/h2-3,5-6,9,11,15H,4,7-8H2,1H3,(H,16,17)
InChIKeyDBFFERILHKQSDK-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.21
Rot. Bonds3

About 2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid

2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid (PubChem CID 107112265) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid
PubChem CID107112265
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC1CC=CCC1
InChIInChI=1S/C14H17NO2/c1-10-6-5-9-12(14(16)17)13(10)15-11-7-3-2-4-8-11/h2-3,5-6,9,11,15H,4,7-8H2,1H3,(H,16,17)
InChIKeyDBFFERILHKQSDK-UHFFFAOYSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid
CID 107112271
3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid
CID 114124313
3-methyl-2-(oxan-3-ylamino)benzoic acid
CID 107112191
N-cyclohex-3-en-1-yl-2-fluoro-3-methylbenzamide
CID 80712236
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid
CID 114179226
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
3-methyl-2-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61184202
2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
CID 61453613
2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
2-(1-cyclopropylethylcarbamoylamino)-3-methylbenzoic acid
CID 61197742

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid?
The IUPAC name of 2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid (CID 107112265) is 2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid?
The canonical SMILES for 2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC1CC=CCC1.
What is the InChIKey of 2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid?
The InChIKey is DBFFERILHKQSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-6-5-9-12(14(16)17)13(10)15-11-7-3-2-4-8-11/h2-3,5-6,9,11,15H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid?
2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid has a molecular weight of 231.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid is sourced from PubChem (CID 107112265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).